(1R,9S)-5-amino-12-cyclopentyl-3-[5-(hydroxymethyl)furan-2-yl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 486682
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(c3oc(cc3)CO)c(c(nc2C[C@H]2N([C@@H]1CC2)C1CCCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)[C@H]1CC[C@@H](C2)N1C1CCCC1
• InChI: InChI=1S/C21H24N4O2/c22-10-15-19(18-8-6-14(11-26)27-18)20-16(24-21(15)23)9-13-5-7-17(20)25(13)12-3-1-2-4-12/h6,8,12-13,17,26H,1-5,7,9,11H2,(H2,23,24)/t13-,17+/m0/s1
• InChIKey: OLCSSIMLKLSHIR-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.741003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3010236
• LogD (pH = 7.4): -0.18994789
• Log P: 2.1284666
• 摩尔折射率: 103.4262 cm^3
• 极化性: 40.356625 Å^3
• 极化表面积: 99.31 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: 2.72
• LOG S: -3.44
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 3