(2S)-2-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 364215
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCCN(CC1)C1CCCC1)N
• InChI: InChI=1S/C19H29N3O2/c20-18(14-15-6-8-17(23)9-7-15)19(24)22-11-3-10-21(12-13-22)16-4-1-2-5-16/h6-9,16,18,23H,1-5,10-14,20H2/t18-/m0/s1
• InChIKey: CWVSITWUKGOYHQ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-[(2S)-2-amino-3-(4-cyclopentyl-1,4-diazepan-1-yl)-3-oxopropyl]phenol

理论计算性质

JChem

• Acid pKa: 9.6127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.603584
• LogD (pH = 7.4): -0.33487096
• Log P: 1.2743311
• 摩尔折射率: 96.0415 cm^3
• 极化性: 37.67593 Å^3
• 极化表面积: 69.8 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: 2
• Log P: 2.26
• LOG S: -2.97
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 4