N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-cyclopropaneamido-4-methylbenzamide

• ChemBase编号: 740159
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(Nc1cc(C(=O)N[C@@H]2[C@H](C(=O)N)CC=CC2)ccc1C)C1CC1
• Canonical SMILES: NC(=O)[C@@H]1CC=CC[C@@H]1NC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C19H23N3O3/c1-11-6-7-13(10-16(11)22-18(24)12-8-9-12)19(25)21-15-5-3-2-4-14(15)17(20)23/h2-3,6-7,10,12,14-15H,4-5,8-9H2,1H3,(H2,20,23)(H,21,25)(H,22,24)/t14-,15+/m1/s1
• InChIKey: DQRDBZQAPZAJEY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-cyclopropaneamido-4-methylbenzamide
• IUPAC传统名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-cyclopropaneamido-4-methylbenzamide
• 别名: N-[(1S*,6R*)-6-(aminocarbonyl)cyclohex-3-en-1-yl]-3-[(cyclopropylcarbonyl)amino]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.765174
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5875481
• LogD (pH = 7.4): 1.5875483
• Log P: 1.5875484
• 摩尔折射率: 97.3754 cm^3
• 极化性: 35.9058 Å^3
• 极化表面积: 101.29 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: 3
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.1
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5