(3R,4S)-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-4-phenylpyrrolidin-3-amine

• ChemBase编号: 507049
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O2/c20-17-13-24(12-16(17)14-4-2-1-3-5-14)18(25)15-10-21-19(22-11-15)23-6-8-26-9-7-23/h1-5,10-11,16-17H,6-9,12-13,20H2/t16-,17+/m1/s1
• InChIKey: OSTCECCVMQSJDV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2213795
• LogD (pH = 7.4): -0.9000363
• Log P: 0.6804029
• 摩尔折射率: 100.071 cm^3
• 极化性: 37.60997 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.34
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3