1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 522110
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(CN2CCCC2)(O)COCC1)C)C
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H32N4O3/c1-15-17(16(2)21(3)20-15)6-7-18(24)23-10-11-26-14-19(25,13-23)12-22-8-4-5-9-22/h25H,4-14H2,1-3H3
• InChIKey: NWDCKWIANKMEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2915766
• LogD (pH = 7.4): -1.7394749
• Log P: -0.045860853
• 摩尔折射率: 112.7135 cm^3
• 极化性: 38.972023 Å^3
• 极化表面积: 70.83 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: 1
• Log P: 1.25
• LOG S: -2.3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5