(2S,4R)-N-(2-methoxyethyl)-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 645684
• 分子式: C28H42N4O3
• 平均质量: 482.65808
• 单一同位素质量: 482.32569122
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c2c(c(cc1)OC)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C28H42N4O3/c1-4-14-31-15-11-23(12-16-31)32-20-22(18-26(32)28(33)29-13-17-34-2)30-19-21-9-10-27(35-3)25-8-6-5-7-24(21)25/h5-10,22-23,26,30H,4,11-20H2,1-3H3,(H,29,33)/t22-,26+/m1/s1
• InChIKey: MGVMBBNNGJFOKB-GJZUVCINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(2-methoxyethyl)-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(2-methoxyethyl)-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(2-methoxyethyl)-4-{[(4-methoxy-1-naphthyl)methyl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.499788
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.279265
• LogD (pH = 7.4): -1.939607
• Log P: 2.2960806
• 摩尔折射率: 141.1211 cm^3
• 极化性: 56.704735 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.51
• LOG S: -2.5
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7