(1R,9S)-5-amino-3-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 565971
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(c(cc1)O)CN(C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)CN(C)C)O)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C21H25N5O/c1-25(2)11-13-8-12(4-7-18(13)27)19-15(10-22)21(23)24-16-9-14-5-6-17(20(16)19)26(14)3/h4,7-8,14,17,27H,5-6,9,11H2,1-3H3,(H2,23,24)/t14-,17+/m0/s1
• InChIKey: MWFZRQPEGBXABM-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 7.0390334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.348564
• LogD (pH = 7.4): -0.26506707
• Log P: 0.7251229
• 摩尔折射率: 108.4523 cm^3
• 极化性: 42.05874 Å^3
• 极化表面积: 89.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.3
• 极化表面积: 89.41 Å^2
• 可自由旋转的化学键: 3