6-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 730389
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H26N4O4/c22-11-13-10-21(16(24)14-7-15(23)19-17(25)18-14)9-12(13)8-20-5-3-1-2-4-6-20/h7,12-13,22H,1-6,8-11H2,(H2,18,19,23,25)/t12-,13-/m1/s1
• InChIKey: KEYCCSHMJSXTIP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(3R*,4R*)-3-(1-azepanylmethyl)-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.773463
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.6768684
• LogD (pH = 7.4): -3.6313994
• Log P: -2.5035536
• 摩尔折射率: 93.504 cm^3
• 极化性: 35.46129 Å^3
• 极化表面积: 101.98 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: 5
• 质子供体: 3
• Log P: -0.82
• LOG S: -2.37
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 4