(1S,6R)-9-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 717496
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2[C@@H]3CN(CC[C@H]2CC3)C)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H25N5O/c1-24-10-9-17-6-7-18(14-24)26(17)21(27)19-12-16(22-23-19)13-25-11-8-15-4-2-3-5-20(15)25/h2-5,8,11-12,17-18H,6-7,9-10,13-14H2,1H3,(H,22,23)/t17-,18+/m1/s1
• InChIKey: CPWYBPGGCKNFNZ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[5-(indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-{[5-(1H-indol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 9.545618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15114315
• LogD (pH = 7.4): 1.6144319
• Log P: 2.2049065
• 摩尔折射率: 106.5154 cm^3
• 极化性: 41.342705 Å^3
• 极化表面积: 57.16 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: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.76
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3