(3R,4S)-4-[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase编号: 496419
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C21H29N3O3/c1-13-9-14(2)19-16(10-13)15(3)20(22-19)21(26)24-6-4-5-23(7-8-24)17-11-27-12-18(17)25/h9-10,17-18,22,25H,4-8,11-12H2,1-3H3/t17-,18-/m0/s1
• InChIKey: CEYPYUVJOWVGFT-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.571547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18495071
• LogD (pH = 7.4): 1.7101346
• Log P: 1.9482765
• 摩尔折射率: 106.6401 cm^3
• 极化性: 41.61502 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 2