1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 524507
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCc2ncccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C18H27N3O2/c22-14-16-13-21(12-15(16)11-20-9-3-4-10-20)18(23)7-6-17-5-1-2-8-19-17/h1-2,5,8,15-16,22H,3-4,6-7,9-14H2/t15-,16-/m1/s1
• InChIKey: WTHDLQUMQQCNLK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: [(3R*,4R*)-1-(3-pyridin-2-ylpropanoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.602738
• LogD (pH = 7.4): -2.225804
• Log P: -0.18774083
• 摩尔折射率: 90.4133 cm^3
• 极化性: 35.265133 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -1.62
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6