1-{6-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 685173
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(c2ncc(C(=O)C)cc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C19H29N3O2/c1-15(24)16-6-7-19(20-10-16)22-12-17(18(13-22)14-23)11-21-8-4-2-3-5-9-21/h6-7,10,17-18,23H,2-5,8-9,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: OCKTZPMBUWUTDF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9775307
• LogD (pH = 7.4): -0.36049768
• Log P: 1.364903
• 摩尔折射率: 97.6598 cm^3
• 极化性: 37.0912 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.331097

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5