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

• ChemBase编号: 452277
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)c2c(nc(nc2)N2CCCCC2)C)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C21H27N5O/c1-15-17(12-23-21(24-15)25-10-6-3-7-11-25)20(27)26-13-18(19(22)14-26)16-8-4-2-5-9-16/h2,4-5,8-9,12,18-19H,3,6-7,10-11,13-14,22H2,1H3/t18-,19+/m1/s1
• InChIKey: UDVAOUWRTYEYMC-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0219198
• LogD (pH = 7.4): 0.30019072
• Log P: 1.8806397
• 摩尔折射率: 107.73 cm^3
• 极化性: 40.513226 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.84
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3