(2S,4S)-4-amino-N-ethyl-1-[1-(2-methoxyphenyl)piperidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 699383
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)c1ccccc1OC)N
• InChI: InChI=1S/C19H30N4O2/c1-3-21-19(24)17-12-14(20)13-23(17)15-8-10-22(11-9-15)16-6-4-5-7-18(16)25-2/h4-7,14-15,17H,3,8-13,20H2,1-2H3,(H,21,24)/t14-,17-/m0/s1
• InChIKey: MPYUQCZWEOAMGF-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[1-(2-methoxyphenyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[1-(2-methoxyphenyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-[1-(2-methoxyphenyl)piperidin-4-yl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.448789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0180552
• LogD (pH = 7.4): -1.4132197
• Log P: 0.5651236
• 摩尔折射率: 100.2147 cm^3
• 极化性: 38.889366 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.95
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5