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

• ChemBase编号: 851949
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c12c(c3scc(c3)CN(C)C)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1scc(c1)CN(C)C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C19H23N5S/c1-23(2)9-11-6-16(25-10-11)17-13(8-20)19(21)22-14-7-12-4-5-15(18(14)17)24(12)3/h6,10,12,15H,4-5,7,9H2,1-3H3,(H2,21,22)/t12-,15+/m0/s1
• InChIKey: LGCDRADTRTXUSU-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-{4-[(dimethylamino)methyl]thiophen-2-yl}-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-{4-[(dimethylamino)methyl]thiophen-2-yl}-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-{4-[(dimethylamino)methyl]-2-thienyl}-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.347237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.178791
• LogD (pH = 7.4): 0.3191198
• Log P: 2.2794116
• 摩尔折射率: 103.3613 cm^3
• 极化性: 40.10675 Å^3
• 极化表面积: 69.18 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.33
• 极化表面积: 69.18 Å^2
• 可自由旋转的化学键: 3