(1S,3R)-N-cyclohexyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamido]cyclopentane-1-carboxamide

• ChemBase编号: 430009
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1[nH]c2c(c1CCC(=O)N[C@H]1C[C@@H](C(=O)NC3CCCCC3)CC1)CCCC2
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)NC1CCCCC1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H34N4O2/c27-21(13-12-20-18-8-4-5-9-19(18)25-26-20)23-17-11-10-15(14-17)22(28)24-16-6-2-1-3-7-16/h15-17H,1-14H2,(H,23,27)(H,24,28)(H,25,26)/t15-,17+/m0/s1
• InChIKey: VYJIWRHLOJGXHT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-cyclohexyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-cyclohexyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-cyclohexyl-3-{[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0808525
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6599996
• LogD (pH = 7.4): 2.660192
• Log P: 2.6601944
• 摩尔折射率: 109.849 cm^3
• 极化性: 42.20532 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.33
• LOG S: -4.01
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6