(3R,4S)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 506080
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H31N3O2/c1-26-18-7-3-6-16(12-18)19-13-24(14-20(19)22)17-8-10-23(11-9-17)21(25)15-4-2-5-15/h3,6-7,12,15,17,19-20H,2,4-5,8-11,13-14,22H2,1H3/t19-,20+/m1/s1
• InChIKey: JFDMVTHRRVJKBB-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[1-(cyclobutylcarbonyl)-4-piperidinyl]-4-(3-methoxyphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9408643
• LogD (pH = 7.4): -0.7621967
• Log P: 1.2749091
• 摩尔折射率: 103.2016 cm^3
• 极化性: 40.624645 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.46
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4