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

• ChemBase编号: 504399
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CCc2ncccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C18H27N3O3/c22-14-16-13-21(12-15(16)11-20-7-9-24-10-8-20)18(23)5-4-17-3-1-2-6-19-17/h1-3,6,15-16,22H,4-5,7-14H2/t15-,16-/m1/s1
• InChIKey: WSNAXGAHASLHSP-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5113742
• LogD (pH = 7.4): -1.0062159
• Log P: -0.8120388
• 摩尔折射率: 91.9468 cm^3
• 极化性: 35.967392 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -0.8
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6