3-[3-({[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 741959
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNCc2cn(c3c2cccc3)CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C22H27N3O/c23-21(26)7-10-25-14-16(18-3-1-2-4-20(18)25)13-24-12-15-11-17-5-6-19(15)22(17)8-9-22/h1-6,14-15,17,19,24H,7-13H2,(H2,23,26)/t15-,17-,19-/m1/s1
• InChIKey: GPRRKSJZVNAAJZ-SZVBFZGTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC传统名: 3-[3-({[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}methyl)indol-1-yl]propanamide
• 别名: 3-[3-({[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]amino}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.568985
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.9275915
• LogD (pH = 7.4): -0.45902532
• Log P: 2.3035316
• 摩尔折射率: 104.6725 cm^3
• 极化性: 41.661636 Å^3
• 极化表面积: 60.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.4
• 极化表面积: 60.05 Å^2
• 可自由旋转的化学键: 7