(1R,5R)-3-(3-chloro-1H-indole-2-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 831791
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1[nH]c2c(c1Cl)cccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H24ClN3O/c21-18-16-3-1-2-4-17(16)22-19(18)20(25)24-11-14-7-8-15(12-24)23(10-14)9-13-5-6-13/h1-4,13-15,22H,5-12H2/t14-,15-/m1/s1
• InChIKey: SKJZLSDHRXUHTG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-chloro-1H-indole-2-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3-chloro-1H-indole-2-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(3-chloro-1H-indol-2-yl)carbonyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.280713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.08373797
• LogD (pH = 7.4): 1.5317986
• Log P: 3.091829
• 摩尔折射率: 100.5121 cm^3
• 极化性: 39.868916 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.11
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3