2-(2-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 680355
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1c(OCC(=O)N2CCCCC2)cccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c22-19-14-23(13-18(19)16-8-9-16)12-17-6-2-3-7-20(17)26-15-21(25)24-10-4-1-5-11-24/h2-3,6-7,16,18-19H,1,4-5,8-15,22H2/t18-,19+/m1/s1
• InChIKey: NWCNPHUNCLZLIM-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-{2-[2-oxo-2-(1-piperidinyl)ethoxy]benzyl}-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6443088
• LogD (pH = 7.4): -0.6951963
• Log P: 1.6241337
• 摩尔折射率: 103.1863 cm^3
• 极化性: 40.70101 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6