N,N-dimethyl-3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline

• ChemBase编号: 707800
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H29N5O/c1-15-20(23-14-22-15)13-25-10-16-7-8-19(12-25)26(11-16)21(27)17-5-4-6-18(9-17)24(2)3/h4-6,9,14,16,19H,7-8,10-13H2,1-3H3,(H,22,23)/t16-,19+/m0/s1
• InChIKey: XBEJLBKKWMLFGM-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• 别名: N,N-dimethyl-3-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)aniline

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7140293
• LogD (pH = 7.4): 1.0373808
• Log P: 1.4538622
• 摩尔折射率: 109.2663 cm^3
• 极化性: 40.954716 Å^3
• 极化表面积: 55.47 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: 0.92
• LOG S: -2.67
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4