1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 583279
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H36N4O/c1-18-6-8-19(9-7-18)20-16-26(17-21(20)23(2)3)22(27)10-13-25-12-5-11-24(4)14-15-25/h6-9,20-21H,5,10-17H2,1-4H3/t20-,21+/m0/s1
• InChIKey: SAOALZIWNYIJBI-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• 别名: (3S*,4R*)-N,N-dimethyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.056084
• LogD (pH = 7.4): -1.7810605
• Log P: 1.5460497
• 摩尔折射率: 113.4415 cm^3
• 极化性: 44.066048 Å^3
• 极化表面积: 30.03 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.51
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5