(1S,5R)-3-methyl-6-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 639188
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C20H27N3O/c1-12-7-13(2)18-17(8-12)14(3)19(21-18)20(24)23-10-15-5-6-16(23)11-22(4)9-15/h7-8,15-16,21H,5-6,9-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: GJMFHWWXFXXJRC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.049427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.46805656
• LogD (pH = 7.4): 2.2345076
• Log P: 3.2474713
• 摩尔折射率: 98.8889 cm^3
• 极化性: 38.49067 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.35
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1