3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1-[6-(2-methoxyphenoxy)pyridin-3-yl]urea

• ChemBase编号: 863402
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OC)Nc1cnc(Oc2c(OC)cccc2)cc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(nc1)Oc1ccccc1OC)C
• InChI: InChI=1S/C19H24N4O4/c1-23-11-14(17(12-23)26-3)22-19(24)21-13-8-9-18(20-10-13)27-16-7-5-4-6-15(16)25-2/h4-10,14,17H,11-12H2,1-3H3,(H2,21,22,24)/t14-,17-/m0/s1
• InChIKey: GYSLRFOIQCXBQU-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1-[6-(2-methoxyphenoxy)pyridin-3-yl]urea
• IUPAC传统名: 3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1-[6-(2-methoxyphenoxy)pyridin-3-yl]urea
• 别名: N-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]-N'-[6-(2-methoxyphenoxy)pyridin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.42983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41439095
• LogD (pH = 7.4): 1.2827668
• Log P: 1.740166
• 摩尔折射率: 101.789 cm^3
• 极化性: 39.01451 Å^3
• 极化表面积: 84.95 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: 6
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.48
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 6