(1R,6S)-6-[3-(2-methyl-1H-indol-1-yl)propanamido]cyclohex-3-ene-1-carboxamide

• ChemBase编号: 478288
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N[C@@H]1[C@H](C(=O)N)CC=CC1
• Canonical SMILES: O=C(N[C@H]1CC=CC[C@H]1C(=O)N)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H23N3O2/c1-13-12-14-6-2-5-9-17(14)22(13)11-10-18(23)21-16-8-4-3-7-15(16)19(20)24/h2-6,9,12,15-16H,7-8,10-11H2,1H3,(H2,20,24)(H,21,23)/t15-,16+/m1/s1
• InChIKey: DKEPLBVAOLKKJK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-6-[3-(2-methyl-1H-indol-1-yl)propanamido]cyclohex-3-ene-1-carboxamide
• IUPAC传统名: (1R,6S)-6-[3-(2-methylindol-1-yl)propanamido]cyclohex-3-ene-1-carboxamide
• 别名: (1R*,6S*)-6-{[3-(2-methyl-1H-indol-1-yl)propanoyl]amino}cyclohex-3-ene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7010975
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6360328
• LogD (pH = 7.4): 1.6360329
• Log P: 1.6360329
• 摩尔折射率: 94.7327 cm^3
• 极化性: 37.160633 Å^3
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.73
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 5