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

• ChemBase编号: 317434
• 分子式: C16H15ClN4S
• 平均质量: 330.8351
• 单一同位素质量: 330.07059518
• SMILES: c12c(c3sc(cc3)Cl)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(s1)Cl)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C16H15ClN4S/c1-21-8-2-3-11(21)15-10(6-8)20-16(19)9(7-18)14(15)12-4-5-13(17)22-12/h4-5,8,11H,2-3,6H2,1H3,(H2,19,20)/t8-,11+/m0/s1
• InChIKey: QKJMLHPKTWMIFB-GZMMTYOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(5-chlorothiophen-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-(5-chlorothiophen-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-(5-chloro-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: 19.344992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73229986
• LogD (pH = 7.4): 2.4832919
• Log P: 3.1080556
• 摩尔折射率: 88.7833 cm^3
• 极化性: 34.971558 Å^3
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.89
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 1