1-[(3S,4S)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]-1,4-diazepan-5-one

• ChemBase编号: 341579
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCC(=O)NCC1)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: O=C1NCCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H29N5O3/c1-13-10-14(2)23(20-13)7-3-4-18(26)22-11-15(16(24)12-22)21-8-5-17(25)19-6-9-21/h10,15-16,24H,3-9,11-12H2,1-2H3,(H,19,25)/t15-,16-/m0/s1
• InChIKey: FBIDWCYNFPVVHO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3S,4S)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]-1,4-diazepan-5-one
• 别名: 1-{(3S*,4S*)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-hydroxy-3-pyrrolidinyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.962017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.424963
• LogD (pH = 7.4): -1.7670242
• Log P: -1.3871396
• 摩尔折射率: 109.0739 cm^3
• 极化性: 37.753696 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.71
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5