4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 736656
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-26-18-16(11-15-5-4-6-17(15)21-18)19(24)23-9-10-27-14-20(25,13-23)12-22-7-2-3-8-22/h11,25H,2-10,12-14H2,1H3
• InChIKey: LMDQVTYSSLKWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3433897
• LogD (pH = 7.4): -0.76231736
• Log P: 0.8713289
• 摩尔折射率: 102.4937 cm^3
• 极化性: 39.261562 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.49
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4