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

• ChemBase编号: 832684
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CCc2cnccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C18H27N3O3/c22-14-17-13-21(12-16(17)11-20-6-8-24-9-7-20)18(23)4-3-15-2-1-5-19-10-15/h1-2,5,10,16-17,22H,3-4,6-9,11-14H2/t16-,17-/m1/s1
• InChIKey: CJBGFNBDFDQNIL-IAGOWNOFSA-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-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(4-morpholinylmethyl)-1-[3-(3-pyridinyl)propanoyl]-3-pyrrolidinyl}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): -2.4310424
• LogD (pH = 7.4): -0.88083893
• Log P: -0.6859547
• 摩尔折射率: 92.3706 cm^3
• 极化性: 35.966915 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