2-(4-methyl-1,4-diazepan-1-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide

• ChemBase编号: 432532
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CN2CCN(CCC2)C)CC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C18H29N3O/c1-20-7-2-8-21(10-9-20)13-17(22)19-12-14-11-15-3-4-16(14)18(15)5-6-18/h3-4,14-16H,2,5-13H2,1H3,(H,19,22)/t14-,15-,16-/m1/s1
• InChIKey: NLGZSAACIYWZHR-BZUAXINKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.89281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4591024
• LogD (pH = 7.4): -0.7196863
• Log P: 0.5334111
• 摩尔折射率: 90.4842 cm^3
• 极化性: 34.98957 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.57
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4